1-(2-nitrosocyclohexa-1,5-dien-1-yl)-N-octadecylmethanimine

C25H44N2O — CID 146659759

IUPAC1-(2-nitrosocyclohexa-1,5-dien-1-yl)-N-octadecylmethanimine
SMILESCCCCCCCCCCCCCCCCCC/N=C/C1=C(N=O)CCC=C1
InChIInChI=1S/C25H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-26-23-24-20-17-18-21-25(24)27-28/h17,20,23H,2-16,18-19,21-22H2,1H3/b26-23+
InChIKeyCUFBMXYKFVWLGK-WNAAXNPUSA-N
MW388.64 g/mol
LogP8.69
Rot. Bonds19

About 1-(2-nitrosocyclohexa-1,5-dien-1-yl)-N-octadecylmethanimine

1-(2-nitrosocyclohexa-1,5-dien-1-yl)-N-octadecylmethanimine (PubChem CID 146659759) has the molecular formula C25H44N2O and a molecular weight of 388.64 g/mol. Its IUPAC name is 1-(2-nitrosocyclohexa-1,5-dien-1-yl)-N-octadecylmethanimine.

Molecular Properties

Compound Name1-(2-nitrosocyclohexa-1,5-dien-1-yl)-N-octadecylmethanimine
PubChem CID146659759
Molecular FormulaC25H44N2O
Molecular Weight388.64 g/mol
Exact Mass388.35
IUPAC Name1-(2-nitrosocyclohexa-1,5-dien-1-yl)-N-octadecylmethanimine
SMILESCCCCCCCCCCCCCCCCCC/N=C/C1=C(N=O)CCC=C1
InChIInChI=1S/C25H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-26-23-24-20-17-18-21-25(24)27-28/h17,20,23H,2-16,18-19,21-22H2,1H3/b26-23+
InChIKeyCUFBMXYKFVWLGK-WNAAXNPUSA-N
XLogP8.69
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.64
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrosocyclohexa-1,5-dien-1-yl)-N-octadecylmethanimine?
The IUPAC name of 1-(2-nitrosocyclohexa-1,5-dien-1-yl)-N-octadecylmethanimine (CID 146659759) is 1-(2-nitrosocyclohexa-1,5-dien-1-yl)-N-octadecylmethanimine.
What is the SMILES notation for 1-(2-nitrosocyclohexa-1,5-dien-1-yl)-N-octadecylmethanimine?
The canonical SMILES for 1-(2-nitrosocyclohexa-1,5-dien-1-yl)-N-octadecylmethanimine is CCCCCCCCCCCCCCCCCC/N=C/C1=C(N=O)CCC=C1.
What is the InChIKey of 1-(2-nitrosocyclohexa-1,5-dien-1-yl)-N-octadecylmethanimine?
The InChIKey is CUFBMXYKFVWLGK-WNAAXNPUSA-N. The full InChI is InChI=1S/C25H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-26-23-24-20-17-18-21-25(24)27-28/h17,20,23H,2-16,18-19,21-22H2,1H3/b26-23+.
What are the key properties of 1-(2-nitrosocyclohexa-1,5-dien-1-yl)-N-octadecylmethanimine?
1-(2-nitrosocyclohexa-1,5-dien-1-yl)-N-octadecylmethanimine has a molecular weight of 388.64 g/mol, XLogP of 8.69, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrosocyclohexa-1,5-dien-1-yl)-N-octadecylmethanimine is sourced from PubChem (CID 146659759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).